Chemical Properties of Benzene, 1-iodo-3-nitro- (CAS 645-00-1)

InChI

InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChI Key

CBYAZOKPJYBCHE-UHFFFAOYSA-N

Formula

C6H4INO2

SMILES

O=[N+]([O-])c1cccc(I)c1

Molecular Weight¹

249.01

CAS

645-00-1

Other Names

• 1-iodo-3-nitrobenzene
• 3-iodo-1-nitrobenzene
• 3-iodonitrobenzene
• 3-nitroiodobenzene
• 3-nitrophenyl iodide
• m-iodonitrobenzene
• m-nitroiodobenzene
• m-nitrophenyl iodide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[83.00; 83.20]	kJ/mol	[300.50; 351.00]
ΔsubH	83.20 ± 1.20	kJ/mol	300.50	NIST
ΔsubH	83.00 ± 2.00	kJ/mol	351.00	NIST
ΔvapH	89.40	kJ/mol	298.15	Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[122.31; 262.71]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.99000e+00
Coefficient B			5.73760e-01
Coefficient C			-4.26560e-04
Coefficient D			1.20500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	122.31	J/mol×K	273.00	Calculated Property
Cp,gas	149.94	J/mol×K	353.78	Calculated Property
Cp,gas	173.68	J/mol×K	434.56	Calculated Property
Cp,gas	193.90	J/mol×K	515.33	Calculated Property
Cp,gas	210.98	J/mol×K	596.11	Calculated Property
Cp,gas	225.31	J/mol×K	676.89	Calculated Property
Cp,gas	237.27	J/mol×K	757.67	Calculated Property
Cp,gas	247.23	J/mol×K	838.44	Calculated Property
Cp,gas	255.59	J/mol×K	919.22	Calculated Property
Cp,gas	262.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-iodo-3-nitro-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers
• Joback Method
• McGowan Method
• NIST Webbook

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